N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(dimethylamino)acetamide

• ChemBase编号: 531449
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CN(C)C)C)c1ccccc1
• Canonical SMILES: CN(CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O/c1-14-10-17(12-22-19(25)13-24(3)4)21-18(11-14)15(2)20(23-21)16-8-6-5-7-9-16/h5-11,23H,12-13H2,1-4H3,(H,22,25)
• InChIKey: IEHFMVUBECJDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(dimethylamino)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(dimethylamino)acetamide
• 别名: N~1~-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.651184
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5095985
• LogD (pH = 7.4): 3.1474447
• Log P: 3.5021906
• 摩尔折射率: 103.5868 cm^3
• 极化性: 42.076256 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.01
• LOG S: -4.26
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4